2-(2-cyclopropyl-1H-1,3-benzodiazol-1-yl)-N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]acetamide

• ChemBase编号: 423925
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: n1(c(nc2c1cccc2)C1CC1)CC(=O)NCCn1nc(cc1C)C
• Canonical SMILES: O=C(Cn1c(nc2c1cccc2)C1CC1)NCCn1nc(cc1C)C
• InChI: InChI=1S/C19H23N5O/c1-13-11-14(2)24(22-13)10-9-20-18(25)12-23-17-6-4-3-5-16(17)21-19(23)15-7-8-15/h3-6,11,15H,7-10,12H2,1-2H3,(H,20,25)
• InChIKey: MSEJYLJDTFPJSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-cyclopropyl-1H-1,3-benzodiazol-1-yl)-N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]acetamide
• IUPAC传统名: 2-(2-cyclopropyl-1,3-benzodiazol-1-yl)-N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]acetamide
• 别名: 2-(2-cyclopropyl-1H-benzimidazol-1-yl)-N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.299063
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3905509
• LogD (pH = 7.4): 1.830771
• Log P: 1.8412702
• 摩尔折射率: 107.2422 cm^3
• 极化性: 37.859978 Å^3
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.41
• LOG S: -3.72
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 6